1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide

C13H17N3O2 — CID 114081648

IUPAC1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCc1cc(C(=O)N2CCC(C(N)=O)C2)ccc1N
InChIInChI=1S/C13H17N3O2/c1-8-6-9(2-3-11(8)14)13(18)16-5-4-10(7-16)12(15)17/h2-3,6,10H,4-5,7,14H2,1H3,(H2,15,17)
InChIKeyOZDRHQPTBNUPBB-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.52
Rot. Bonds2

About 1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide

1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide (PubChem CID 114081648) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide
PubChem CID114081648
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide
SMILESCc1cc(C(=O)N2CCC(C(N)=O)C2)ccc1N
InChIInChI=1S/C13H17N3O2/c1-8-6-9(2-3-11(8)14)13(18)16-5-4-10(7-16)12(15)17/h2-3,6,10H,4-5,7,14H2,1H3,(H2,15,17)
InChIKeyOZDRHQPTBNUPBB-UHFFFAOYSA-N
XLogP0.52
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 61041768
1-(2-amino-5-methylbenzoyl)pyrrolidine-3-carboxamide
CID 114081662
1-(3,4-dimethylbenzoyl)piperidine-4-carboxamide
CID 2935139
(3S)-1-(4-bromo-3-chloro-5-methylbenzoyl)pyrrolidine-3-carboxamide
CID 124849667
(4-amino-3-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103821216
[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 60939271
1-(4-bromo-3-chlorobenzoyl)pyrrolidine-3-carboxamide
CID 113259113
(4-amino-3-methylphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 30076126
1-(4-amino-3-fluorobenzoyl)piperidine-3-carboxamide
CID 62678681
1-(4-hydroxy-2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 103865451
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylphenyl)methanone
CID 54906207
(4-amino-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62987389

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide (CID 114081648) is 1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide is Cc1cc(C(=O)N2CCC(C(N)=O)C2)ccc1N.
What is the InChIKey of 1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is OZDRHQPTBNUPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-8-6-9(2-3-11(8)14)13(18)16-5-4-10(7-16)12(15)17/h2-3,6,10H,4-5,7,14H2,1H3,(H2,15,17).
What are the key properties of 1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide?
1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylbenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 114081648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).